sodium;chromium;[3-hydroxy-4-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]sulfonylazanium;2-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-sulfamoylphenolate

C32H28CrN12NaO12S2+ — CID 170845751

IUPACsodium;chromium;[3-hydroxy-4-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]sulfonylazanium;2-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-sulfamoylphenolate
SMILESCc1[nH]n(-c2cccc([N+](=O)[O-])c2)c(=O)c1/N=N/c1ccc(S(N)(=O)=O)cc1[O-].Cc1[nH]n(-c2cccc([N+](=O)[O-])c2)c(=O)c1/N=N/c1ccc(S([NH3+])(=O)=O)cc1O.[Cr].[Na+]
InChIInChI=1S/2C16H14N6O6S.Cr.Na/c2*1-9-15(19-18-13-6-5-12(8-14(13)23)29(17,27)28)16(24)21(20-9)10-3-2-4-11(7-10)22(25)26;;/h2*2-8,20,23H,1H3,(H2,17,27,28);;/q;;;+1/b2*19-18+;;
InChIKeyIBRNCQUZCNNHBH-HFJGHOORSA-N
MW911.77 g/mol
LogP-0.05
Rot. Bonds10

About sodium;chromium;[3-hydroxy-4-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]sulfonylazanium;2-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-sulfamoylphenolate

sodium;chromium;[3-hydroxy-4-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]sulfonylazanium;2-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-sulfamoylphenolate (PubChem CID 170845751) has the molecular formula C32H28CrN12NaO12S2+ and a molecular weight of 911.77 g/mol. Its IUPAC name is sodium;chromium;[3-hydroxy-4-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]sulfonylazanium;2-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-sulfamoylphenolate.

Molecular Properties

Compound Namesodium;chromium;[3-hydroxy-4-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]sulfonylazanium;2-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-sulfamoylphenolate
PubChem CID170845751
Molecular FormulaC32H28CrN12NaO12S2+
Molecular Weight911.77 g/mol
Exact Mass911.07
IUPAC Namesodium;chromium;[3-hydroxy-4-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]sulfonylazanium;2-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-sulfamoylphenolate
SMILESCc1[nH]n(-c2cccc([N+](=O)[O-])c2)c(=O)c1/N=N/c1ccc(S(N)(=O)=O)cc1[O-].Cc1[nH]n(-c2cccc([N+](=O)[O-])c2)c(=O)c1/N=N/c1ccc(S([NH3+])(=O)=O)cc1O.[Cr].[Na+]
InChIInChI=1S/2C16H14N6O6S.Cr.Na/c2*1-9-15(19-18-13-6-5-12(8-14(13)23)29(17,27)28)16(24)21(20-9)10-3-2-4-11(7-10)22(25)26;;/h2*2-8,20,23H,1H3,(H2,17,27,28);;/q;;;+1/b2*19-18+;;
InChIKeyIBRNCQUZCNNHBH-HFJGHOORSA-N
XLogP-0.05
TPSA376.53 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.77
LogP ≤ 5-0.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium;chromium;[3-hydroxy-4-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]sulfonylazanium;2-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-sulfamoylphenolate with MolForge

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Related Compounds

sodium;chromium;[3-[4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]phenyl]sulfonylazanium;2-[[5-methyl-3-oxo-2-(3-sulfamoylphenyl)-1H-pyrazol-4-yl]diazenyl]-4-nitrophenolate
CID 170840847
sodium;cobalt;[4-hydroxy-3-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]sulfonylazanium;2-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-4-sulfamoylphenolate
CID 170845788
sodium;chromium;bis(4-methyl-2-[[5-methyl-3-oxo-2-(3-sulfamoylphenyl)-1H-pyrazol-4-yl]diazenyl]-6-nitrophenolate)
CID 163360240
sodium;chromium;bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-methylsulfonylphenolate)
CID 163360205
CID 137216235
CID 137216235
disodium;chromium;2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrophenolate;2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitro-6-sulfophenolate
CID 155886760
sodium;chromium(3+);bis(5-(dimethylsulfamoyl)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenolate)
CID 170840608
chromium(3+);4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one;2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate
CID 170839863
chromium(3+);2-[(2,4-diaminophenyl)diazenyl]-4-sulfophenolate;2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrophenolate
CID 170854203
hydron;iron;tris(2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-nitrophenolate)
CID 163360267
2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrobenzoic acid
CID 542327
sodium;cobalt;ethyl-[4-hydroxy-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]sulfonylazanium;2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-sulfamoylphenolate
CID 170845880

Frequently Asked Questions

What is the IUPAC name of sodium;chromium;[3-hydroxy-4-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]sulfonylazanium;2-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-sulfamoylphenolate?
The IUPAC name of sodium;chromium;[3-hydroxy-4-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]sulfonylazanium;2-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-sulfamoylphenolate (CID 170845751) is sodium;chromium;[3-hydroxy-4-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]sulfonylazanium;2-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-sulfamoylphenolate.
What is the SMILES notation for sodium;chromium;[3-hydroxy-4-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]sulfonylazanium;2-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-sulfamoylphenolate?
The canonical SMILES for sodium;chromium;[3-hydroxy-4-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]sulfonylazanium;2-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-sulfamoylphenolate is Cc1[nH]n(-c2cccc([N+](=O)[O-])c2)c(=O)c1/N=N/c1ccc(S(N)(=O)=O)cc1[O-].Cc1[nH]n(-c2cccc([N+](=O)[O-])c2)c(=O)c1/N=N/c1ccc(S([NH3+])(=O)=O)cc1O.[Cr].[Na+].
What is the InChIKey of sodium;chromium;[3-hydroxy-4-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]sulfonylazanium;2-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-sulfamoylphenolate?
The InChIKey is IBRNCQUZCNNHBH-HFJGHOORSA-N. The full InChI is InChI=1S/2C16H14N6O6S.Cr.Na/c2*1-9-15(19-18-13-6-5-12(8-14(13)23)29(17,27)28)16(24)21(20-9)10-3-2-4-11(7-10)22(25)26;;/h2*2-8,20,23H,1H3,(H2,17,27,28);;/q;;;+1/b2*19-18+;;.
What are the key properties of sodium;chromium;[3-hydroxy-4-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]sulfonylazanium;2-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-sulfamoylphenolate?
sodium;chromium;[3-hydroxy-4-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]sulfonylazanium;2-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-sulfamoylphenolate has a molecular weight of 911.77 g/mol, XLogP of -0.05, 10 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;chromium;[3-hydroxy-4-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]sulfonylazanium;2-[[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-sulfamoylphenolate is sourced from PubChem (CID 170845751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).